1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone

C34H30N2O3 — CID 122643814

About 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone

1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone (PubChem CID 122643814) has the molecular formula C34H30N2O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone
• PubChem CID: 122643814
• Molecular Formula: C34H30N2O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.23
• IUPAC Name: 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone
• SMILES: CC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)c4cncc(Cc5ccccc5)c4)cc3)cc2)CC1
• InChI: InChI=1S/C34H30N2O3/c1-22-31(32(38)29-19-25(20-35-21-29)18-24-6-4-3-5-7-24)33(39-36-22)28-10-8-26(9-11-28)27-12-14-30(15-13-27)34(16-17-34)23(2)37/h3-15,19-21,32,38H,16-18H2,1-2H3
• InChIKey: HKFMTCHIQXHNJE-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone?

The IUPAC name of 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone (CID 122643814) is 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone.

What is the SMILES notation for 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone?

The canonical SMILES for 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone is CC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)c4cncc(Cc5ccccc5)c4)cc3)cc2)CC1.

What is the InChIKey of 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone?

The InChIKey is HKFMTCHIQXHNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O3/c1-22-31(32(38)29-19-25(20-35-21-29)18-24-6-4-3-5-7-24)33(39-36-22)28-10-8-26(9-11-28)27-12-14-30(15-13-27)34(16-17-34)23(2)37/h3-15,19-21,32,38H,16-18H2,1-2H3.

What are the key properties of 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone?

1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone has a molecular weight of 514.63 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[4-[4-[(5-benzyl-3-pyridinyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]ethanone is sourced from PubChem (CID 122643814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).